(2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate

C33H31BrO10 — CID 158285696

IUPAC(2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
SMILESCCOC(=O)CBr.COC(=O)COc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C16H14O5.C13H10O3.C4H7BrO2/c1-20-15(18)10-21-12-7-8-13(14(17)9-12)16(19)11-5-3-2-4-6-11;14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9;1-2-7-4(6)3-5/h2-9,17H,10H2,1H3;1-8,14-15H;2-3H2,1H3
InChIKeyGKTFNOBFKCCPKV-UHFFFAOYSA-N
MW667.50 g/mol
LogP5.45
Rot. Bonds9

About (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate

(2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate (PubChem CID 158285696) has the molecular formula C33H31BrO10 and a molecular weight of 667.50 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
PubChem CID158285696
Molecular FormulaC33H31BrO10
Molecular Weight667.50 g/mol
Exact Mass666.11
IUPAC Name(2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
SMILESCCOC(=O)CBr.COC(=O)COc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C16H14O5.C13H10O3.C4H7BrO2/c1-20-15(18)10-21-12-7-8-13(14(17)9-12)16(19)11-5-3-2-4-6-11;14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9;1-2-7-4(6)3-5/h2-9,17H,10H2,1H3;1-8,14-15H;2-3H2,1H3
InChIKeyGKTFNOBFKCCPKV-UHFFFAOYSA-N
XLogP5.45
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.50
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
tert-butyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 146550205
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
2-(4-benzoyl-3-hydroxyphenoxy)acetyl chloride
CID 19380030
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614
2-(4-benzoyl-3-hydroxyphenoxy)-N'-phenylacetohydrazide
CID 19995116
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;propan-1-amine;hydrochloride
CID 158222494
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
CID 175499515
CID 175499515

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate?
The IUPAC name of (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate (CID 158285696) is (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate.
What is the SMILES notation for (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate?
The canonical SMILES for (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate is CCOC(=O)CBr.COC(=O)COc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(c1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate?
The InChIKey is GKTFNOBFKCCPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5.C13H10O3.C4H7BrO2/c1-20-15(18)10-21-12-7-8-13(14(17)9-12)16(19)11-5-3-2-4-6-11;14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9;1-2-7-4(6)3-5/h2-9,17H,10H2,1H3;1-8,14-15H;2-3H2,1H3.
What are the key properties of (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate?
(2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate has a molecular weight of 667.50 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate is sourced from PubChem (CID 158285696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).